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Excitonic Properties of Ordered Metal Nanocluster Arrays: 2D Silver Clusters at Multiporphyrin Templates
Please always quote using this URN: urn:nbn:de:bvb:20-opus-159464
- The design of ordered arrays of metal nanoclusters such as for example 2D cluster organic frameworks might open a new route towards the development of materials with tailored optical properties. Such systems could serve as plasmonically enhanced light-harvesting materials, sensors or catalysts. We present here a theoretical approach for the simulation of the optical properties of ordered arrays of metal clusters that is based on the ab initio parametrized Frenkel exciton model. We demonstrate that small atomically precise silver clusters can beThe design of ordered arrays of metal nanoclusters such as for example 2D cluster organic frameworks might open a new route towards the development of materials with tailored optical properties. Such systems could serve as plasmonically enhanced light-harvesting materials, sensors or catalysts. We present here a theoretical approach for the simulation of the optical properties of ordered arrays of metal clusters that is based on the ab initio parametrized Frenkel exciton model. We demonstrate that small atomically precise silver clusters can be assembled in one- and two-dimensional arrays on suitably designed porphyrin templates exhibiting remarkable optical properties. By employing explicit TDDFT calculations on smaller homologs, we show that the intrinsic optical properties of metal clusters are largely preserved but undergo J- and H-type excitonic coupling that results in controllable splitting of their excited states. Furthermore, ab initio parameterized Frenkel exciton model calculations allow us to predict an energetic splitting of up to 0.77 eV in extended two-dimensional square arrays and 0.79 eV in tilted square aggregates containing up to 25 cluster-porphyrin subunits.…
Author: | Merle I. S. RöhrORCiD, Polina G. Lisinetskaya, Roland MitricORCiD |
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URN: | urn:nbn:de:bvb:20-opus-159464 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Physikalische und Theoretische Chemie |
Language: | English |
Parent Title (English): | Journal of Physical Chemistry A |
Year of Completion: | 2016 |
Volume: | 120 |
Issue: | 26 |
Pagenumber: | 4465–4472 |
Source: | Journal of Physical Chemistry A, 2016, 120 (26), pp 4465–4472. DOI: 10.1021/acs.jpca.6b04243 |
URL: | https://pubs.acs.org/doi/10.1021/acs.jpca.6b04243 |
DOI: | https://doi.org/10.1021/acs.jpca.6b04243 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 541 Physikalische Chemie |
Tag: | Excitons; Porphyrin arrays |
PACS-Classification: | 30.00.00 ATOMIC AND MOLECULAR PHYSICS |
Release Date: | 2018/03/22 |
EU-Project number / Contract (GA) number: | 646737 |
OpenAIRE: | OpenAIRE |
Note: | Accepted version |
Licence (German): | Deutsches Urheberrecht |